8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one

C27H29N7O3S — CID 138713246

IUPAC8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
SMILESCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(C)(=O)=O)cc3)c(=O)n(CC3CCC3)c2n1
InChIInChI=1S/C27H29N7O3S/c1-16-22(23(19-8-9-19)31-15-30-16)24-29-13-21-26(33-24)34(14-18-4-3-5-18)27(35)25(32-21)28-12-17-6-10-20(11-7-17)38(2,36)37/h6-7,10-11,13,15,18-19H,3-5,8-9,12,14H2,1-2H3,(H,28,32)
InChIKeyVIVKOWATXCMPPB-UHFFFAOYSA-N
MW531.64 g/mol
LogP3.65
Rot. Bonds8

About 8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one

8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one (PubChem CID 138713246) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is 8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
PubChem CID138713246
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC Name8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
SMILESCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(C)(=O)=O)cc3)c(=O)n(CC3CCC3)c2n1
InChIInChI=1S/C27H29N7O3S/c1-16-22(23(19-8-9-19)31-15-30-16)24-29-13-21-26(33-24)34(14-18-4-3-5-18)27(35)25(32-21)28-12-17-6-10-20(11-7-17)38(2,36)37/h6-7,10-11,13,15,18-19H,3-5,8-9,12,14H2,1-2H3,(H,28,32)
InChIKeyVIVKOWATXCMPPB-UHFFFAOYSA-N
XLogP3.65
TPSA132.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate
CID 118464071
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440469
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 138713976
8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440500
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfonylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
CID 123424778
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 123755614
2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile
CID 123844199
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methylamino]pteridin-7-one
CID 144947516
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-propylpteridin-7-one
CID 139437344
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
CID 138713409
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one
CID 123526971
2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one
CID 138713808

Frequently Asked Questions

What is the IUPAC name of 8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one?
The IUPAC name of 8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one (CID 138713246) is 8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one.
What is the SMILES notation for 8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one?
The canonical SMILES for 8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one is Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(C)(=O)=O)cc3)c(=O)n(CC3CCC3)c2n1.
What is the InChIKey of 8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one?
The InChIKey is VIVKOWATXCMPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-16-22(23(19-8-9-19)31-15-30-16)24-29-13-21-26(33-24)34(14-18-4-3-5-18)27(35)25(32-21)28-12-17-6-10-20(11-7-17)38(2,36)37/h6-7,10-11,13,15,18-19H,3-5,8-9,12,14H2,1-2H3,(H,28,32).
What are the key properties of 8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one?
8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one has a molecular weight of 531.64 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one is sourced from PubChem (CID 138713246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).